HEM Structure Comparison Viewer
Compare the original crystal structure against 6 MLIP-relaxed structures and their energies.
Data sourced from the ASE SQLite HEM molecular crystal database.
1 Interactive Structure Viewer (JSmol)
2 Lattice & Energy Comparison
Best match is the relaxed method with the lowest lattice-deviation score versus Original: average relative deviation of a/b/c plus angular deviation of alpha/beta/gamma normalized by 180 degrees. Energies are not used because methods are not on the same scale.
| Method | Space Group | a (Å) | b (Å) | c (Å) | α (°) | β (°) | γ (°) | Energy | Match Score | CIF |
|---|---|---|---|---|---|---|---|---|---|---|
| Original | P21 (4) | 7.889 | 13.488 | 8.115 | 90.00 | 99.19 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 7.976 | 13.306 | 7.997 | 90.00 | 97.00 | 90.00 | -590.604 eV | 0.85% | Download CIF |
| MACE-OFF | P21 (4) | 7.778 | 13.185 | 8.080 | 90.00 | 99.20 | 90.00 | -60403.463 kJ/mol | 0.68% | Download CIF |
| UMA Best | P21 (4) | 7.894 | 13.495 | 8.122 | 90.00 | 99.20 | 90.00 | -589.049 eV | 0.03% | Download CIF |
| GAFF+MACE | P21 (4) | 7.941 | 13.098 | 8.147 | 90.00 | 96.64 | 90.00 | -590.579 eV | 0.89% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 7.717 | 12.981 | 8.278 | 90.00 | 99.19 | 90.00 | -60403.452 kJ/mol | 1.33% | Download CIF |
| GAFF+UMA | P21 (4) | 7.765 | 13.348 | 8.363 | 90.00 | 99.67 | 90.00 | -589.022 eV | 0.99% | Download CIF |
Energies are shown in their native units from the ASE database; MACE-OFF and GAFF+MACE-OFF are reported in kJ/mol, while the other methods are in eV. Values rounded.